[gmx-users] problem compiling template

[Teemu Murtola]

Hi,

On Fri, Jun 10, 2016 at 8:51 PM Michael Brunsteiner <
michael.brunsteiner at tugraz.at> wrote:

> I just installed a pristine gromacs 5.1.2, on my lubuntu 64bit vanilla
> desktop, as in:
>
> prompt> cmake .. -DGMX_GPU=ON
> -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-5.1.2-bin -DGMX_BUILD_OWN_FFTW=ON
> prompt> make -j 6
> prompt> make install
>
> this worked ... then if I go to the resulting
> /usr/local/gromacs-5.1.2-bin/share/gromacs/template
> and say (as recommended in the README file there)
>
> prompt> . /usr/local/gromacs-5.1.2-bin/bin/GMXRC.bash
> prompt> cmake .
>
> I get:
>
> prompt> make
> Linking CXX executable template
> /usr/bin/ld: cannot find -lgmxfftw
> collect2: error: ld returned 1 exit status
> make[2]: *** [template] Error 1
> make[1]: *** [CMakeFiles/template.dir/all] Error 2
> make: *** [all] Error 2
>

Yes, this is a documented limitation at <
http://manual.gromacs.org/documentation/5.1.2/doxygen/html-user/page_usinglibrary.xhtml>.
You can either use the Makefile.pkg installed with the template (if you
have pkg-config), or you can build Gromacs with GMX_BUILD_OWN_FFTW=OFF.

if I do the same not in the installation but in the distribution
> directory then I get:
>
> prompt> make
> [100%] Building CXX object CMakeFiles/template.dir/template.o
> /usr/local/software/gromacs-5.1.2/share/template/template.cpp:38:40:
> fatal error: gromacs/trajectoryanalysis.h: No such file or directory
>   #include <gromacs/trajectoryanalysis.h>
>                                          ^
> compilation terminated.
>

Most likely, you should install a separate gromacs-dev package or similar
from your distribution, since the headers might be packaged in such.
Ideally, the template should also get installed from the development
package, since it is not really useful without.

Best regards,
Teemu